Information card for entry 1566136

Structure parameters

• Common name: 17217z
• Formula: C15 H16 N2 O3 S
• Calculated formula: C15 H16 N2 O3 S
• SMILES: C1(=NNC(=O)C[C@@H]1C)c1sc2cc(c(cc2c1)OC)OC
• Title of publication: Syntheses of PDE3A inhibitor ORG9935 and determination of the absolute stereochemistries of its enantiomers by X-ray crystallography
• Authors of publication: Jakkaraj, Sudhakar R.; Young, Victor G.; Georg, Gunda I.
• Journal of publication: Tetrahedron
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 22
• Pages of publication: 2769 - 2774
• a: 14.9664 ± 0.0016 Å
• b: 14.9764 ± 0.0015 Å
• c: 47.378 ± 0.004 Å
• α: 88.856 ± 0.002°
• β: 87.71 ± 0.003°
• γ: 60.02°
• Cell volume: 9191.2 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No